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Hi, I’m trying to use VASP to study the band structure of nanotubes. Having read a good part of the manual, I want to make sure that I’m doing it correctly.

First, I have to relax the atoms from an initial guess. I’m using this INCAR file:

SYSTEM = Carbon Nanotube 5,5
ENCUT = 500
ISMEAR = 0
SIGMA = 0.1
NSW = 200
IBRION = 2
ISIF = 2
PREC = Accurate
LREAL = Auto
EMIN = 10.0
EMAX = -10.0
LREAL = Auto

And a KPOINTS file that looks like this:

Monkhorst Pack
0
Monkhorst Pack
1 1 30
0 0 0

Then I change the INCAR file and run it again with NSW=0, IBRION=-1.

Then I run it again with ICHARG=11 with a new KPOINTS file:

K-points along high symmetry lines
10
Line-mode
Cartesian
0 0 0
0 0 2.46236

Should I delete files between runs? Any suggestions? Thanks,
Peter

as you start from CHGCAR (and have relaxed the structure in the scf run) plese don't forget to start from CONTCAR (as the new POSCAR)

Thank you for the suggestion. I'm switching from FIREBALL to VASP and I didn't understand where the relaxed positions were. I'm following this procedure that I wrote above, but my DOS and Band Structure are way off. Any suggestions where my error could be?
<span class='smallblacktext'>[ Edited Tue Nov 10 2009, 04:40AM ]</span>